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file | diis_general.cc |
| General DIISManager class that can be used as a base class in implementations of direct inversion in the iterative subspace (DIIS) for restricted and unrestricted cases.
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file | diis_general.h [code] |
| General DIISManager class that can be used as a base class in implementations of direct inversion in the iterative subspace (DIIS) for restricted and unrestricted cases.
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file | diis_restricted.cc |
| DIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restricted SCF calculations.
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file | diis_restricted.h [code] |
| DIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restricted SCF calculations.
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file | diis_unrestricted.cc |
| DIISManagerUnrestricted class implementing direct inversion in the iterative subspace (DIIS) for unrestricted SCF calculations.
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file | diis_unrestricted.h [code] |
| DIISManagerUnrestricted class implementing direct inversion in the iterative subspace (DIIS) for unrestricted SCF calculations.
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file | scf.cc |
| Code for classes containing various options related to self-consistent field (SCF) calculations.
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file | scf.h [code] |
| Code for classes containing various options related to self-consistent field (SCF) calculations.
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file | SCF_general.cc |
| Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and unrestricted cases.
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file | SCF_general.h [code] |
| Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and unrestricted cases.
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file | SCF_restricted.cc |
| Class for self-consistent field (SCF) procedure; spin-restricted case.
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file | SCF_restricted.h [code] |
| Class for self-consistent field (SCF) procedure; spin-restricted case.
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file | SCF_statistics.cc |
| Class for keeping timings and other statistics related to self-consistent field (SCF) procedure.
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file | SCF_statistics.h [code] |
| Class for keeping timings and other statistics related to self-consistent field (SCF) procedure.
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file | SCF_unrestricted.cc |
| Class for self-consistent field (SCF) procedure; spin-unrestricted case.
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file | SCF_unrestricted.h [code] |
| Class for self-consistent field (SCF) procedure; spin-unrestricted case.
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file | scf_utils.cc |
| Various utilities used by self-consistent field (SCF) code. For example, interface routines converting between HML matrix format used in main SCF code and elementwise format used by integral code.
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file | scf_utils.h [code] |
| Various utilities used by self-consistent field (SCF) code. For example, interface routines converting between HML matrix format used in main SCF code and elementwise format used by integral code.
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